Crystallography Open Database

Information card for entry 1504791

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Structure parameters

Formula	C20 H28 O2
Calculated formula	C20 H28 O2
SMILES	o1ccc(=O)c(C[C@H]2C(=C)CC[C@H]3C(CCC[C@]23C)(C)C)c1
Title of publication	Structure revision and synthesis of a novel labdane diterpenoid from Zingiber ottensii.
Authors of publication	Boukouvalas, John; Wang, Jian-Xin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3397 - 3399
a	6.3335 ± 0.0006 Å
b	7.2872 ± 0.0007 Å
c	20.5729 ± 0.0018 Å
α	91.2787 ± 0.001°
β	97.7238 ± 0.0011°
γ	114.408 ± 0.001°
Cell volume	853.61 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504791.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504791.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504791.cif
42366	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504791 via cif-deposit CGI script.	1504791.cif